Compound Detail
CHEMBL2110227
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cc(OCc2ccccc2)cc(C)c1C[C@@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2110227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHZRNSOFHQWYGW-QDPGVEIFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
4.01
ALogP
4
HBA
3
HBD
93.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptor CHEMBL2094129 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 7.35 | 7.35 | 44.7 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 5.75 | 5.75 | 1799.0 | 1 |
| Kappa-type opioid receptor CHEMBL3614 | IC50 | 4.76 | 4.76 | 17470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptor | IC50 | = | 22.0 | nM | 7.66 | Affinity for the opioid receptor by displacement of tritiated naloxone from rat ... | 7908696 |
| Mu-type opioid receptor | IC50 | = | 44.7 | nM | 7.35 | Inhibitory concentration was evaluated against mu opioid receptor by the displac... | 7908696 |
| Delta-type opioid receptor | IC50 | = | 1799.0 | nM | 5.75 | Inhibitory concentration was evaluated against delta opioid receptor by the disp... | 7908696 |
| Kappa-type opioid receptor | IC50 | = | 17470.0 | nM | 4.76 | Inhibitory concentration was evaluated against kappa opioid receptor by displace... | 7908696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7908696 | 10.1021/jm00033a005 | Mus musculus | 2 |
| 7908696 | 10.1021/jm00033a005 | Opioid receptor | 1 |
| 7908696 | 10.1021/jm00033a005 | Mu-type opioid receptor | 1 |
| 7908696 | 10.1021/jm00033a005 | Delta-type opioid receptor | 1 |
| 7908696 | 10.1021/jm00033a005 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine